Information card for entry 7240882

Structure parameters

• Chemical name: 1,3-bis(2,6-diisopropylphenyl)-1H-imidazol-one
• Formula: C27 H36 N2 O
• Calculated formula: C27 H36 N2 O
• SMILES: O=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Disappearing Disorder
• Authors of publication: Dittrich, Birger; Sever, Christoph; Luebben, Jens
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 19.2069 ± 0.001 Å
• b: 6.5424 ± 0.0003 Å
• c: 20.5081 ± 0.0012 Å
• α: 90°
• β: 109.174 ± 0.003°
• γ: 90°
• Cell volume: 2434.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No